2 compounds in matrix
2 best compound-target hits listed
2 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46032342 [H]Oc1ccc(C(=O)/C=C\c2ccc3c(c2)OCCO3)cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -22.7955 | -1.17036 | 14 | 8 | Pose |
| Z46032342 O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -12.1824 | -0.789216 | 14 | 3 | Pose |